1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid

C12H16F2N2O2 — CID 55103689

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1C1CCN(CC(F)F)CC1
InChIInChI=1S/C12H16F2N2O2/c13-11(14)8-15-6-3-9(4-7-15)16-5-1-2-10(16)12(17)18/h1-2,5,9,11H,3-4,6-8H2,(H,17,18)
InChIKeyVZVKIWJWZXLIJA-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.09
Rot. Bonds4

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid

1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid (PubChem CID 55103689) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
PubChem CID55103689
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1C1CCN(CC(F)F)CC1
InChIInChI=1S/C12H16F2N2O2/c13-11(14)8-15-6-3-9(4-7-15)16-5-1-2-10(16)12(17)18/h1-2,5,9,11H,3-4,6-8H2,(H,17,18)
InChIKeyVZVKIWJWZXLIJA-UHFFFAOYSA-N
XLogP2.09
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid (CID 55103689) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1C1CCN(CC(F)F)CC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The InChIKey is VZVKIWJWZXLIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c13-11(14)8-15-6-3-9(4-7-15)16-5-1-2-10(16)12(17)18/h1-2,5,9,11H,3-4,6-8H2,(H,17,18).
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 55103689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).